CID 29057123

C22H20ClN3O3S2 — CID 29057123

IUPAC—
SMILESC=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C22H20ClN3O3S2/c1-4-9-26-19(28)22(31-20(26)30)15(17-6-5-10-29-17)12-24(2)21(22)14-11-13(23)7-8-16(14)25(3)18(21)27/h4-8,10-11,15H,1,9,12H2,2-3H3/t15-,21-,22+/m1/s1
InChIKeyABRCIZNUNFFRMD-RTOPAQNCSA-N
MW474.01 g/mol
LogP3.62
Rot. Bonds3

About CID 29057123

CID 29057123 (PubChem CID 29057123) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol.

Molecular Properties

Compound NameCID 29057123
PubChem CID29057123
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name—
SMILESC=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C22H20ClN3O3S2/c1-4-9-26-19(28)22(31-20(26)30)15(17-6-5-10-29-17)12-24(2)21(22)14-11-13(23)7-8-16(14)25(3)18(21)27/h4-8,10-11,15H,1,9,12H2,2-3H3/t15-,21-,22+/m1/s1
InChIKeyABRCIZNUNFFRMD-RTOPAQNCSA-N
XLogP3.62
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 29057123?
The IUPAC name of CID 29057123 (CID 29057123) is not available.
What is the SMILES notation for CID 29057123?
The canonical SMILES for CID 29057123 is C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21C(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of CID 29057123?
The InChIKey is ABRCIZNUNFFRMD-RTOPAQNCSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-4-9-26-19(28)22(31-20(26)30)15(17-6-5-10-29-17)12-24(2)21(22)14-11-13(23)7-8-16(14)25(3)18(21)27/h4-8,10-11,15H,1,9,12H2,2-3H3/t15-,21-,22+/m1/s1.
What are the key properties of CID 29057123?
CID 29057123 has a molecular weight of 474.01 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 29057123 is sourced from PubChem (CID 29057123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).